6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile

C16H15ClN2O — CID 170746832

IUPAC6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(OCc2ccc(C#N)cn2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(2)13-4-6-16(15(17)7-13)20-10-14-5-3-12(8-18)9-19-14/h3-7,9,11H,10H2,1-2H3
InChIKeyKQTSKZUSUOJVNI-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.31
Rot. Bonds4

About 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile

6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile (PubChem CID 170746832) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
PubChem CID170746832
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(OCc2ccc(C#N)cn2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11(2)13-4-6-16(15(17)7-13)20-10-14-5-3-12(8-18)9-19-14/h3-7,9,11H,10H2,1-2H3
InChIKeyKQTSKZUSUOJVNI-UHFFFAOYSA-N
XLogP4.31
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine
CID 170746947
6-(propan-2-yloxymethyl)pyridine-3-carbonitrile
CID 58495606
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]-6-methylpyridine
CID 154993538
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyrimidine
CID 170747061
4-[(5-chloropyrazin-2-yl)methoxy]-3-methoxybenzonitrile
CID 103054689
6-(aminooxymethyl)pyridine-3-carbonitrile
CID 59479137
3-chloro-4-[(6-methoxy-2-pyridinyl)methoxy]benzonitrile
CID 63985087
3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24668715
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
CID 47388347
6-(chloromethyl)pyridine-3-carbonitrile
CID 14980535

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile (CID 170746832) is 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile is CC(C)c1ccc(OCc2ccc(C#N)cn2)c(Cl)c1.
What is the InChIKey of 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile?
The InChIKey is KQTSKZUSUOJVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11(2)13-4-6-16(15(17)7-13)20-10-14-5-3-12(8-18)9-19-14/h3-7,9,11H,10H2,1-2H3.
What are the key properties of 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile?
6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).